相关论文: Coupling a reactive potential with a harmonic appr…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
We perform simulations to compute the effective potential between the centers-of-mass of two polymers with reversible bonds. We investigate the influence of the topology of the unbonded precursor (linear or ring) and the specific sequence…
Impact simulations for damage resistance analysis are computationally intensive due to contact algorithms and advanced damage models. Both methods, which are the main ingredients in an impact event, require refined meshes at the contact…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
In a previous paper [Fan Z \textit{et al}. 2021 Phys. Rev. B, \textbf{104}, 104309], we developed the neuroevolution potential (NEP), a framework of training neural network based machine-learning potentials using a natural evolution…
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Magnetic reconnection (MR) in collisionless plasma is often attributed to the off-diagonal electron Reynolds stress, which can give rise to a large induction electric field in the reconnection region. However, in magneto-hydro-dynamics…
Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…
The choice of appropriate interaction models is among the major disadvantages of conventional methods such as molecular dynamics and Monte Carlo simulations. On the other hand, the so-called reverse Monte Carlo (RMC) method, based on…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
This paper presents a new adaptive multiscale homogenization scheme for the simulation of damage and fracture in concrete structures. A two-scale homogenization method, coupling meso-scale discrete particle models to macro- scale finite…
In three-dimensional electromagnetic configurations that result from unstable resistive tearing modes particles can efficiently be accelerated to relativistic energies. To prove this resistive magnetohydrodynamic simulations are used as…